CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06979_t1 (6318)

Formula C₁₅H₂₆N₃O₂S

MW 312.45

InChIKey IEZPFPQAXAREGM-APFAJSJFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.5159

PSA 104.17

MR 87.94

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.31368

PM7_Total_Energy_ev -3521.01488

PM7_Electronic_Energy_ev -23614.15504

PM7_Dipole_Debye 26.6933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.155

PM7_LUMO_Energy_ev 3.088

PM7_COSMO_Area_square_ang 384.21

PM7_COSMO_Volue_cubic_ang 411.35

PM7_Electron_Affinity_ev -3.088

PM7_Ionization_Energy_ev 5.155

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -1.0335

PM7_Electronigativity_ev 1.0335

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 0.12957930971733592

OPENEYE_Name 5-dodecylsulfanyl-2~{H}-triazole-4-carboxylate

SMILES c1(c(n[nH]n1)SCCCCCCCCCCCC)C(=O)[O-]

Canonical_SMILES CCCCCCCCCCCCSc1n[nH]nc1C(=O)O

InChI 1/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)/p-1/fC15H26N3O2S/h18H/q-1

InChI_3D 1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,18,17,19,20,21/E:(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCNNNOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d1;s16;d2s17;d3;s3;s2s15;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-3.7575,12.9972,0;-3.5491,12.0191,0;-3.3408,11.041,0;-3.1325,10.063,0;-2.9242,9.0849,0;-2.7159,8.1069,0;-2.5076,7.1288,0;-2.2993,6.1507,0;-2.0909,5.1727,0;-1.8826,4.1946,0;-1.6743,3.2165,0;-1.466,2.2385,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-3.2684,13.1013,0;-4.2465,12.893,0;-3.8616,13.4862,0;-4.0382,11.915,0;-3.0601,12.1233,0;-3.8299,10.9369,0;-2.8518,11.1452,0;-3.6215,9.9588,0;-2.6435,10.1671,0;-3.4132,8.9808,0;-2.4352,9.1891,0;-3.2049,8.0027,0;-2.2269,8.211,0;-2.9966,7.0246,0;-2.0185,7.233,0;-2.7883,6.0466,0;-1.8102,6.2549,0;-2.58,5.0685,0;-1.6019,5.2768,0;-2.3717,4.0905,0;-1.3936,4.2988,0;-2.1633,3.1124,0;-1.1853,3.3207,0;-1.955,2.1343,0;-.977,2.3426,0;1.789,1.1056,0;

Duplicates DB06979_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.sdf

Formula	C₁₅H₂₆N₃O₂S
MW	312.45
InChIKey	IEZPFPQAXAREGM-APFAJSJFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.5159
PSA	104.17
MR	87.94
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.31368
PM7_Total_Energy_ev	-3521.01488
PM7_Electronic_Energy_ev	-23614.15504
PM7_Dipole_Debye	26.6933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.155
PM7_LUMO_Energy_ev	3.088
PM7_COSMO_Area_square_ang	384.21
PM7_COSMO_Volue_cubic_ang	411.35
PM7_Electron_Affinity_ev	-3.088
PM7_Ionization_Energy_ev	5.155
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-1.0335
PM7_Electronigativity_ev	1.0335
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	0.12957930971733592
OPENEYE_Name	5-dodecylsulfanyl-2~{H}-triazole-4-carboxylate
SMILES	c1(c(n[nH]n1)SCCCCCCCCCCCC)C(=O)[O-]
Canonical_SMILES	CCCCCCCCCCCCSc1n[nH]nc1C(=O)O
InChI	1/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)/p-1/fC15H26N3O2S/h18H/q-1
InChI_3D	1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,14,15,1,2,3,16,18,17,19,20,21/E:(19,20)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCNNNOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;d1;s16;d2s17;d3;s3;s2s15;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;/rC:;-.3065,.9518,0;-.5888,-.8082,0;-3.7575,12.9972,0;-3.5491,12.0191,0;-3.3408,11.041,0;-3.1325,10.063,0;-2.9242,9.0849,0;-2.7159,8.1069,0;-2.5076,7.1288,0;-2.2993,6.1507,0;-2.0909,5.1727,0;-1.8826,4.1946,0;-1.6743,3.2165,0;-1.466,2.2385,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-1.5832,-.7024,0;-.1833,-1.7223,0;-1.2577,1.2604,0;-3.2684,13.1013,0;-4.2465,12.893,0;-3.8616,13.4862,0;-4.0382,11.915,0;-3.0601,12.1233,0;-3.8299,10.9369,0;-2.8518,11.1452,0;-3.6215,9.9588,0;-2.6435,10.1671,0;-3.4132,8.9808,0;-2.4352,9.1891,0;-3.2049,8.0027,0;-2.2269,8.211,0;-2.9966,7.0246,0;-2.0185,7.233,0;-2.7883,6.0466,0;-1.8102,6.2549,0;-2.58,5.0685,0;-1.6019,5.2768,0;-2.3717,4.0905,0;-1.3936,4.2988,0;-2.1633,3.1124,0;-1.1853,3.3207,0;-1.955,2.1343,0;-.977,2.3426,0;1.789,1.1056,0;
Duplicates	DB06979_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06979_t1.sdf